Digital Briefs

Software

Mogul enables researchers to visualize molecular geometries by providing instant, click-of-a-button access to millions of chemically classified bond lengths, valence angles, and acyclic torsion angles derived from the Cambridge Structural Database (CSD). It can be used to validate newly determined crystal structures, identify unusual geometrical features, check conformations generated by computation procedures, and create ligand dictionaries for protein crystal structure refinement. The CSD system is available for Windows, Linux, and UNIX platforms. Cambridge Crystallographic Data Centre, www.ccdc.cam.ac.uk

Lexichem provides efficient conversion of chemical names to chemical structures and vice versa, where chemical names can be standard IUPAC names or more common traditional names. The software generates accurate connection tables for named compounds and understands and writes several naming styles, including systematic, preferred IUPAC 2005, acceptable common-usage IUPAC, CAS, and traditional. It supports Linux, IRIX, Windows, OS X, and others. OpenEye, www.eyesopen.com

Spartan Physical Chemistry Edition provides students and instructors with research-quality computational methods, including Hartree-Fock molecular orbital, density functional theory (DFT), and Møller Plesset (MP2) from an intuitive user interface, supporting the modern physical chemistry curriculum. Users can build inorganic, organic, and organometallic molecules with a few clicks of the mouse. An included database provides access to structures, energies, charges, selected properties, and infrared spectra for more than 1,000 molecules. The software runs on Windows and Mac platforms. Wavefunction, www.wavefun.com

FormData is specifically aimed at product formulation and includes experimental designs that apply to both process and mixture variables. It was designed to provide an efficient strategy for obtaining maximum information from the minimum number of experiments. FormData is fully Windows-compatible, and results are stored as tab-delimited text, making them easy to import into a spreadsheet and modeling software. Intelligensys, www.intelligensys.co.uk

ACD/Name Chemist Version is software that helps chemists generate IUPAC nomenclature, speed up literature searching, and produce quality publications and reports. It offers versatile chemical drawing, editing, and reporting functions paired with the industry-standard nomenclature algorithm for IUPAC name generation and name-to-structure conversion. It is recommended for chemists who need reliable and versatile IUPAC naming but do not require access to detailed explanations of the systematic name generation, CAS names, and rare option settings. The software is compatible with Windows. Advanced Chemistry Development, www.acdlabs.com

Logger Pro 3.4 is a data-collection program for science and math education. It can gather data from a variety of sources: Vernier LabPro, Go!Temp, Go! Link, Go! Motion, Ohaus balances, TI graphing calculators, Palm OS handhelds, manual entry, and movies. Logger Pro can be used with a Web camera to add a video synchronized with data, or the video can be used to track the position of an object, frame by frame, for graphing and further analysis. The software includes more than 1,000 experiment files. Logger Pro runs on Windows and Macintosh. Vernier, www.vernier.com

LigandScout is software that allows researchers to rapidly derive 3-D pharmacophores from structural data of macromolecule-ligand complexes. Support for various common file formats and a full-featured 3-D graphical user interface make the exploration of the active site and pharmacophore creation efficient and transparent. LigandScout runs on Windows, Linux, UNIX, and Mac OS X. Inte:ligand, www.inteligand.com

Networking Online

JustGarciaHill: The National Website for Minority Scientists is designed to augment the professional development of minorities in science by enabling them to network, collaborate, and mentor. It has sections for undergraduates, graduate students, postdocs, and professionals. It is also organized by topic, such as biographies, discussion forums, career network, and conferences. Individual scientists are highlighted in the sections called Featured Scientist and 60-Second Interview. Progress, an e-magazine, presents a broad range of articles on themes of current interest. The site is dedicated to three minority scientists: Ernest Everett Just, Fabian Garcia, and Rosa Minoka Hill. www.justgarciahill.org

Digital Briefs is written by Janet S. Dodd, who can be reached at j_dodd@acs.org.